GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/V_prima V_prima_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23646
Program: Gaussian 09
Author: García, Cristina
Formula: C 20.0 H 16.0 Br 1.0 N 1.0 O 2.0 Rh 1.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Energy Value Units
HF -1099.3118499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6748 -9.7880 -4.9118 12.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3370 -143.5594 -150.8812 -1.1147 5.4324 -5.7338

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